1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol

C39H43F3N12O2 — CID 163853406

IUPAC1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol
SMILESCC(CCc1cc(F)c(-c2[nH]nc3ncccc23)nc1N1CCN[C@H](C2(O)CC2)C1)C(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C39H43F3N12O2/c1-21(38(2,55)28-19-54(16-13-43-28)37-27(42)18-26(41)33(48-37)31-24-6-4-12-46-35(24)52-50-31)7-8-22-17-25(40)32(30-23-5-3-11-45-34(23)51-49-30)47-36(22)53-15-14-44-29(20-53)39(56)9-10-39/h3-6,11-12,17-18,21,28-29,43-44,55-56H,7-10,13-16,19-20H2,1-2H3,(H,45,49,51)(H,46,50,52)/t21?,28?,29-,38?/m0/s1
InChIKeyOWHDWIRPGWQBGN-IRVMLWBISA-N
MW768.85 g/mol
LogP3.87
Rot. Bonds10

About 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol

1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol (PubChem CID 163853406) has the molecular formula C39H43F3N12O2 and a molecular weight of 768.85 g/mol. Its IUPAC name is 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol
PubChem CID163853406
Molecular FormulaC39H43F3N12O2
Molecular Weight768.85 g/mol
Exact Mass768.36
IUPAC Name1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol
SMILESCC(CCc1cc(F)c(-c2[nH]nc3ncccc23)nc1N1CCN[C@H](C2(O)CC2)C1)C(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C39H43F3N12O2/c1-21(38(2,55)28-19-54(16-13-43-28)37-27(42)18-26(41)33(48-37)31-24-6-4-12-46-35(24)52-50-31)7-8-22-17-25(40)32(30-23-5-3-11-45-34(23)51-49-30)47-36(22)53-15-14-44-29(20-53)39(56)9-10-39/h3-6,11-12,17-18,21,28-29,43-44,55-56H,7-10,13-16,19-20H2,1-2H3,(H,45,49,51)(H,46,50,52)/t21?,28?,29-,38?/m0/s1
InChIKeyOWHDWIRPGWQBGN-IRVMLWBISA-N
XLogP3.87
TPSA179.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.85
LogP ≤ 53.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
The IUPAC name of 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol (CID 163853406) is 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol.
What is the SMILES notation for 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
The canonical SMILES for 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol is CC(CCc1cc(F)c(-c2[nH]nc3ncccc23)nc1N1CCN[C@H](C2(O)CC2)C1)C(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.
What is the InChIKey of 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
The InChIKey is OWHDWIRPGWQBGN-IRVMLWBISA-N. The full InChI is InChI=1S/C39H43F3N12O2/c1-21(38(2,55)28-19-54(16-13-43-28)37-27(42)18-26(41)33(48-37)31-24-6-4-12-46-35(24)52-50-31)7-8-22-17-25(40)32(30-23-5-3-11-45-34(23)51-49-30)47-36(22)53-15-14-44-29(20-53)39(56)9-10-39/h3-6,11-12,17-18,21,28-29,43-44,55-56H,7-10,13-16,19-20H2,1-2H3,(H,45,49,51)(H,46,50,52)/t21?,28?,29-,38?/m0/s1.
What are the key properties of 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol?
1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol has a molecular weight of 768.85 g/mol, XLogP of 3.87, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[3-[4-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-4-hydroxy-3-methylpentyl]-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]cyclopropan-1-ol is sourced from PubChem (CID 163853406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).